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QuantumATK (formerly Atomistix ToolKit or ATK) is a commercial software for atomic-scale modeling and simulation of nanosystems. The software was originally developed by Atomistix A/S, and was later acquired by QuantumWise following the Atomistix bankruptcy. [ 1 ]
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods .
This article lists the companies worldwide engaged in the development of quantum computing, quantum communication and quantum sensing. Quantum computing and communication are two sub-fields of quantum information science , which describes and theorizes information science in terms of quantum physics .
By contrast, quantum computers rely on qubits (quantum bits), which essentially allow data values to exist in different states at the time -- a phenomenon known as superposition.
The software contains a set of interactive instruments that allows the user to design nanosystems, to set up and execute numerical calculations, and to visualize the results. Samples such as molecules , nanotubes , crystalline systems , and two-probe systems (i.e. a nanostructure coupled to two electrodes) are built with a few mouse clicks.
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SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
The Centre was functioning in the main building of Metcalfe House, a landmark in Delhi and a national monument. In August 1988 it moved to its newly built five-storeyed building in the same Metcalfe House complex. Since it became a self-accounting unit, DESIDOC has been functioning as a central information resource for DRDO.